Table 2.
Critical analysis of quinoline/isoquinoline repositionable drugs.
| Entry | Structures | Log P 1 | TPSA 2 (Å) |
M (g/mol) |
Druglikeliness 3 (Alert) |
BBB Permeant 4 | GI Absorption 5 |
|---|---|---|---|---|---|---|---|
| 1 |
 R = I = Clioquinol R = Cl = Chloroxine |
2.96 | 33.12 | 305.50 | XLOGP > 3.5 | Yes | High |
| 2 | 2.86 | 33.12 | 214.05 | MW < 250, XLOGP > 3.5 | Yes | High | |
| 3 |
 Dimethisoquin |
3.66 | 25.36 | 272.39 | XLOGP > 3.5 | Yes | High |
| 4 |
 Dequalinium dichloride |
4.14 | 59.80 | 456.67 | MW > 350 Rotors > 7 XLOGP > 3.5 |
No | High |
| 5 |
 Pyrvinium active compound |
4.29 | 12.05 | 382.52 | MW > 350 XLOGP > 3.5 |
Yes | High |
1. LogP = octanol/water partition coefficient calculated by SwissADME; 2 TPSA = topology polar surface area by SwissADME; 3 Druglikliness = criteria which should be problematic for drug development according to SwissADME; 4 BBB permeant: blood brain barrier permeant as predicted by SwissADME; 5 gastro-intestinal permeation ability as predicted by SwissADME.